GENERAL INFO

Title: Metaflumizone_E_CONF97_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346790
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H16F6N4O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1893.32673435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0092 -7.6491 -5.8580 10.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.6190 -238.1196 -215.1352 3.7893 21.4024 -23.2303

JOB |

Energies

Energy Value Units
SCF Done: -1893.32673435 Eh
Zero-point correction 0.366634 Eh
Thermal correction to Energy 0.396789 Eh
Thermal correction to Enthalpy 0.397734 Eh
Thermal correction to Gibbs Free Energy 0.299532 Eh
Sum of electronic and zero-point Energies -1892.960101 Eh
Sum of electronic and thermal Energies -1892.929945 Eh
Sum of electronic and thermal Enthalpies -1892.929001 Eh
Sum of electronic and thermal Free Energies -1893.027202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0092 -7.6491 -5.8580 10.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.6190 -238.1196 -215.1352 3.7893 21.4024 -23.2303

JOB |

Energies

Energy Value Units
SCF Done: -1893.32673435 Eh

Energy Value Units
HF -1893.3267344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0092 -7.6491 -5.8580 10.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.6190 -238.1196 -215.1352 3.7893 21.4024 -23.2304

JOB |

Energies

Energy Value Units
SCF Done: -1893.32673435 Eh

Energy Value Units
HF -1893.3267344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0092 -7.6491 -5.8580 10.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.6190 -238.1196 -215.1352 3.7893 21.4024 -23.2303

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1893.45478775 Eh

Energy Value Units
HF -1893.4547877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9679 -7.6669 -5.8021 10.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.1185 -237.9710 -214.1495 4.0224 21.2939 -23.1389

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